Recent Developments in Using Computational Materials Design for High-Performance Li4Ti5O12 Anode Material for Lithium-Ion Batteries

Abstract

By using knowledge of the fundamental laws of physics, we can determine multiple structural, and electronic property relationships that can be used as complementary guides in obtaining improved experimental information. Computational materials design allows us to fabricate optimized materials based on the understanding of key atomistic processes. In this review, we present an up to date summary of the computational approaches using first principles (ab initio) aimed at designing better lithium titanate oxide Li4Ti5O12 as anode material for lithium-ion batteries, and some key challenges and opportunities that lie ahead.